Molecule

ID:3882

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₇
Molecular Mass
192.12352
Exact Mass
192.0270026
Charge
0
InChI
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
KRKNYBCHXYNGOX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(=O)O)(CC(=O)O)O
Isomeric Smiles
C(=O)(O)C(CC(=O)O)(CC(=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-9.47
LogD (pH = 5.5)
-4.95
Log P
-1.32
Rotatable Bonds
5
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
3.05
Polar Surface Area
132.13
Polarizability
15.54
Molar Refractivity
35.62
LOG S
0.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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